Dear SIESTA users,
I need a Basis for Cobalt (Co) atom.
I hope that someone among you, has already worked on the Cobalt send me
the basis for Cobalt (Co)
thanks in advance
Ali.
Hi everybody,
I would like to extract the total electron density (core+valance)
at the end of SIESTA calculations in order to use it in a Bader analysis.
How can i take into account the core electron density in the .RHO file ?
Have you some suggestions ?
Thank you, best regards.
Michel Sassi.
Hello SIESTA user,
I am doing the calculation of ortho-rhombic CaRuO3, Pnma space group. How I
find the relax crystal structure.??
Actually I started with some initial lattice paramter and atomic positions
and using the MD.VariableCell .true.
after relaxation although i am getting the lattice param
hi,
you can it from the siesta pseudopotential/basis database website.
http://www.uam.es/departamentos/ciencias/fismateriac/siesta/
s.auluck
--
...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Departme
Dear Michel,
Take a look into the article about Bader analysis in SIESTA by Olexandr Voznyy:
http://voznyy.elinity.com/blog/2008/01/bader-analysis-with-siesta/
It may be helpful for you.
regards,
Yurko
2008/6/19 Michel Sassi <[EMAIL PROTECTED]>:
> Hi everybody,
>
> I would like to extract the to
Hi,
Yoy can use the it from the siesta web-site
http://www.uam.es/departamentos/ciencias/fismateriac/siesta/
or you can be generate yourself from the atom program.
Hope it helps,
Subhra Kulshrestha
Project Fellow (UGC), Condensed MatterTheory Group
School of Studies in Physics
Jiwaji University,
Ali,
Since there is no basis set for Co contributed to the database of siesta,
you can do two things to get a suitable basis set: either you optimize it
by the simplex method (see the references on the siesta website: Anglada
et al), or you scan the possible values of energy shifts, optimizing th
Hi,
I modified the code a little but to do this.
You'll get the idea here
http://voznyy.elinity.com/blog/2008/01/bader-analysis-with-siesta/
Some code is there, but it's not final. I'll be glad to finish it with
someone's help.
Michel Sassi wrote:
Hi everybody,
I would like to extract the t
How do you determine the 'best' PAO.Basis? Thank you in advance.
From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta on
behalf of Eduardo Anglada
Sent: Thu 6/19/2008 9:50 AM
To: SIESTA-L@listserv.uam.es
Subject: Re: [SIESTA-L] Cobalt
Th
Hi,
That's the problem, there is no ultimate systematic scheme.
My recommendation:
Start optimizing the energyshift parameter. Once the
energy is converged with respect to this parameter then you can
optimize the splitnorm of the
multiple zetas. For the soft confining parameters you can use a v
Hi Michel and all the list
Take a look at section 7.11 of the manual, I think this is what you want:
"
**SaveTotalCharge**
(/logical/): Instructs to write the total charge density
(ionic+electronic) at the mesh used by DHSCF, in file
SystemLabel.TOCH. This file can be read by routine IO
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